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IBS-ZINC04889022

 MMsINC code: MMs01905116
Type: Neutral
Formula: C22H22ClNO5
SMILES:   Clc1ccc(cc1)C(=O)C=1C(N(CCCC)C(=O)C=1O)c1cc(OC)c(O)cc1
InChI:   InChI=1/C22H22ClNO5/c1-3-4-11-24-19(14-7-10-16(25)17(12-14)29-2)18(21(27)22(24)28)20(26)13-5-8-15(23)9-6-13/h5-10,12,19,25,27H,3-4,11H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.873 g/mol  logS: -5.32952  SlogP: 4.5281  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18684  Sterimol/B1: 3.65559  Sterimol/B2: 5.01747  Sterimol/B3: 5.63476
  Sterimol/B4: 6.69396  Sterimol/L: 16.939 
 
 Surface and Volume Properties
  Accessible surface: 662.051  Positive charged surface: 399.43  Negative charged surface: 262.621  Volume: 380.25
  Hydrophobic surface: 477.523  Hydrophilic surface: 184.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01905118
IBS-ZINC04889022


MMs01905119
IBS-ZINC04889022


MMs01905117
IBS-ZINC04889022